SID24784615

ID: ALA1422144

Chembl Id: CHEMBL1422144

PubChem CID: 135460517

Max Phase: Preclinical

Molecular Formula: C27H24N2O5

Molecular Weight: 456.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C2CC(c3c(O)oc4ccccc4c3=O)=NN2c2ccccc2)cc1OC

Standard InChI:  InChI=1S/C27H24N2O5/c1-3-33-23-14-13-17(15-24(23)32-2)21-16-20(28-29(21)18-9-5-4-6-10-18)25-26(30)19-11-7-8-12-22(19)34-27(25)31/h4-15,21,31H,3,16H2,1-2H3

Standard InChI Key:  GAFJTBGADZCFPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1422144

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.50

Molecular Weight (Monoisotopic): 456.1685

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.25

CX Basic pKa: 2.13

CX LogP: 5.65

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays